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MMsINC code: MMs00680274

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)COc2cc3c(cc2)cccc3)cc1OC

InChI:

InChI=1/C21H19NO6/c1-26-18-10-16(21(24)25)17(11-19(18)27-2)22-20(23)12-28-15-8-7-13-5-3-4-6-14(13)9-15/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.682 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.37973	SlogP: 3.5727	Reactive groups: 0

Topological Properties
Globularity: 0.0179206	Sterimol/B1: 2.47406	Sterimol/B2: 3.66818	Sterimol/B3: 5.90109
Sterimol/B4: 5.99211	Sterimol/L: 20.8433

Surface and Volume Properties
Accessible surface: 652.401	Positive charged surface: 436.48	Negative charged surface: 205.46	Volume: 348.625
Hydrophobic surface: 507.146	Hydrophilic surface: 145.255

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00680275
CHEMBRIDGE-ZINC01175392